actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol

C32H52AcO8S — CID 159221555

IUPACactinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
SMILESCCC1OC(C2COC(C)(C)O2)C(C)C1C(O)Sc1ccccc1.CCC1OC(C2COC(C)(C)O2)C(C)C1CO.[Ac]
InChIInChI=1S/C19H28O4S.C13H24O4.Ac/c1-5-14-16(18(20)24-13-9-7-6-8-10-13)12(2)17(22-14)15-11-21-19(3,4)23-15;1-5-10-9(6-14)8(2)12(16-10)11-7-15-13(3,4)17-11;/h6-10,12,14-18,20H,5,11H2,1-4H3;8-12,14H,5-7H2,1-4H3;
InChIKeyNOMBMLUCRGBBOV-UHFFFAOYSA-N
MW823.83 g/mol
LogP5.24
Rot. Bonds8

About actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol

actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol (PubChem CID 159221555) has the molecular formula C32H52AcO8S and a molecular weight of 823.83 g/mol. Its IUPAC name is actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol.

Molecular Properties

Compound Nameactinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
PubChem CID159221555
Molecular FormulaC32H52AcO8S
Molecular Weight823.83 g/mol
Exact Mass823.37
IUPAC Nameactinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
SMILESCCC1OC(C2COC(C)(C)O2)C(C)C1C(O)Sc1ccccc1.CCC1OC(C2COC(C)(C)O2)C(C)C1CO.[Ac]
InChIInChI=1S/C19H28O4S.C13H24O4.Ac/c1-5-14-16(18(20)24-13-9-7-6-8-10-13)12(2)17(22-14)15-11-21-19(3,4)23-15;1-5-10-9(6-14)8(2)12(16-10)11-7-15-13(3,4)17-11;/h6-10,12,14-18,20H,5,11H2,1-4H3;8-12,14H,5-7H2,1-4H3;
InChIKeyNOMBMLUCRGBBOV-UHFFFAOYSA-N
XLogP5.24
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.83
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol
CID 10983762
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 134879084
(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 134903303
4-[4-(Benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 18716217
4-[5-Ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 18716219
Actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
CID 18716221
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol
CID 18716224
(2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
CID 58077716
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-prop-2-enyloxolan-3-ol
CID 58991063
(2R,3R,5S)-4-(benzenesulfonylmethyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-prop-2-enyloxolan-3-ol
CID 68035016
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-prop-2-enyloxolan-3-ol
CID 89329090

Frequently Asked Questions

What is the IUPAC name of actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol?
The IUPAC name of actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol (CID 159221555) is actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol.
What is the SMILES notation for actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol?
The canonical SMILES for actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol is CCC1OC(C2COC(C)(C)O2)C(C)C1C(O)Sc1ccccc1.CCC1OC(C2COC(C)(C)O2)C(C)C1CO.[Ac].
What is the InChIKey of actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol?
The InChIKey is NOMBMLUCRGBBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S.C13H24O4.Ac/c1-5-14-16(18(20)24-13-9-7-6-8-10-13)12(2)17(22-14)15-11-21-19(3,4)23-15;1-5-10-9(6-14)8(2)12(16-10)11-7-15-13(3,4)17-11;/h6-10,12,14-18,20H,5,11H2,1-4H3;8-12,14H,5-7H2,1-4H3;.
What are the key properties of actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol?
actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol has a molecular weight of 823.83 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]methanol;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol is sourced from PubChem (CID 159221555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).